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PUBCHEM-ZINC05379192

 MMsINC code: MMs03251866
Type: Neutral
Formula: C7H6N2OS
SMILES:   S1(NC(=O)c2c1cccc2)=[NH]
InChI:   InChI=1/C7H6N2OS/c8-11-6-4-2-1-3-5(6)7(10)9-11/h1-4H,(H2,8,9,10)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.204 g/mol  logS: -2.7931  SlogP: 0.5201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343654  Sterimol/B1: 2.64099  Sterimol/B2: 2.81009  Sterimol/B3: 3.84059
  Sterimol/B4: 4.47212  Sterimol/L: 9.44666 
 
 Surface and Volume Properties
  Accessible surface: 324.888  Positive charged surface: 190.87  Negative charged surface: 134.018  Volume: 140.875
  Hydrophobic surface: 164.996  Hydrophilic surface: 159.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.